Compound Detail
CHEMBL140040
3-EPI-BETULIN Enter ChEMBL ID:
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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL140040 |
| Name | 3-EPI-BETULIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVWJYYTZTCVBKE-PGROKZIJSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
442.7
MW (Da)
7.00
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.59
EC50 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.59 | 5.59 | 2540.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.44 | 5.44 | 3622.4 | 1 |
| H9 CHEMBL614806 | EC50 | 5.44 | 5.44 | 3620.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2540.0 | nM | 5.59 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... | 24467317 |
| H9 | EC50 | = | 3620.0 | nM | 5.44 | Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... | 9804704 |
| Human immunodeficiency virus 1 | EC50 | = | 3622.43 | nM | 5.44 | Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell... | - |
| Human immunodeficiency virus 1 | IC50 | = | 8800.0 | nM | 5.06 | Antiviral activity against HIV1 NL4.3-Ren infected in human MT2 cells assessed a... | 25927586 |
| H9 | IC50 | = | 12300.0 | nM | 4.91 | Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... | 9804704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24467317 | 10.1021/np400851k | NON-PROTEIN TARGET | 4 |
| 25927586 | 10.1021/np501025r | Human immunodeficiency virus 1 | 2 |
| 9804704 | 10.1021/jm980391g | H9 | 2 |
| 16038541 | 10.1021/np058016w | HEp-2 | 1 |
| 16038541 | 10.1021/np058016w | Bacillus pumilus | 1 |
| 16038541 | 10.1021/np058016w | Bacillus cereus | 1 |
| 25927586 | 10.1021/np501025r | Unchecked | 1 |
| 16038541 | 10.1021/np058016w | Enterococcus faecalis | 1 |
| 16038541 | 10.1021/np058016w | Staphylococcus saprophyticus | 1 |
| 16038541 | 10.1021/np058016w | Staphylococcus epidermidis | 1 |
| 16038541 | 10.1021/np058016w | Staphylococcus aureus | 1 |
| 16038541 | 10.1021/np058016w | Vero | 1 |
| 16038541 | 10.1021/np058016w | HeLa | 1 |
| 16038541 | 10.1021/np058016w | Candida albicans | 1 |
| 16038541 | 10.1021/np058016w | Pseudomonas aeruginosa | 1 |
| 16038541 | 10.1021/np058016w | Salmonella | 1 |
| 16038541 | 10.1021/np058016w | Proteus mirabilis | 1 |
| 16038541 | 10.1021/np058016w | Escherichia coli | 1 |
| 16038541 | 10.1021/np058016w | Mycolicibacterium smegmatis | 1 |
| 16038541 | 10.1021/np058016w | Priestia megaterium | 1 |
Data from ChEMBL 36 via Core Engine